(2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine

C14H17N3O2S2 — CID 10663707

IUPAC(2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
SMILESCN[C@H]1[C@H]([N+](=O)[O-])[C@@H](c2cccs2)N(C)[C@@H]1c1cccs1
InChIInChI=1S/C14H17N3O2S2/c1-15-11-12(9-5-3-7-20-9)16(2)13(14(11)17(18)19)10-6-4-8-21-10/h3-8,11-15H,1-2H3/t11-,12-,13-,14+/m1/s1
InChIKeyPIPAPHJAWYZCIG-SYQHCUMBSA-N
MW323.44 g/mol
LogP2.77
Rot. Bonds4

About (2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine

(2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine (PubChem CID 10663707) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
PubChem CID10663707
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name(2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
SMILESCN[C@H]1[C@H]([N+](=O)[O-])[C@@H](c2cccs2)N(C)[C@@H]1c1cccs1
InChIInChI=1S/C14H17N3O2S2/c1-15-11-12(9-5-3-7-20-9)16(2)13(14(11)17(18)19)10-6-4-8-21-10/h3-8,11-15H,1-2H3/t11-,12-,13-,14+/m1/s1
InChIKeyPIPAPHJAWYZCIG-SYQHCUMBSA-N
XLogP2.77
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-N1,N2-Dimethyl-1,2-di(thiophen-2-yl)ethane-1,2-diamine
CID 15851541
4-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2,3-dihydro-1H-pyrrol-5-amine
CID 20209507
N-[2-[[5-[1-(ethylamino)ethyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-2,3-dihydro-1H-pyrrol-5-amine
CID 70431898
N,N'-dimethyl-1,2-bis(2-thienyl)ethane-1,2-diamine
CID 85299859
2-(2-Nitro-2-thiophen-2-ylethyl)azepane
CID 88320672
1-(Dithiophen-2-ylmethyl)-1,4-diazepane
CID 3695411
1-[(5-Ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3842629
1-[(5-Methylthiophen-2-yl)-thiophen-2-ylmethyl]piperazine
CID 4013044
1-[(5-Ethylthiophen-2-yl)-thiophen-2-ylmethyl]piperazine
CID 4335368
1-[(5-Methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 4520524
(2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
CID 10528558
(2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
CID 10541695

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine?
The IUPAC name of (2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine (CID 10663707) is (2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine?
The canonical SMILES for (2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine is CN[C@H]1[C@H]([N+](=O)[O-])[C@@H](c2cccs2)N(C)[C@@H]1c1cccs1.
What is the InChIKey of (2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine?
The InChIKey is PIPAPHJAWYZCIG-SYQHCUMBSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-15-11-12(9-5-3-7-20-9)16(2)13(14(11)17(18)19)10-6-4-8-21-10/h3-8,11-15H,1-2H3/t11-,12-,13-,14+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine?
(2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine has a molecular weight of 323.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 10663707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).